CID 80744

2,7-anthracenedisulfonic acid, 4,5-diamino-9,10-dihydro-1,8-dihydroxy-9,10-dioxo-, disodium salt

Structural Information

Molecular Formula
C14H10N2O10S2
SMILES
C1=C(C2=C(C(=C1S(=O)(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3O)S(=O)(=O)O)N)N
InChI
InChI=1S/C14H10N2O10S2/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)8-4(16)2-6(28(24,25)26)12(18)10(8)14(9)20/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26)
InChIKey
WKMGHKXPMKHFLG-UHFFFAOYSA-N
Compound name
4,5-diamino-1,8-dihydroxy-9,10-dioxoanthracene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

429.9777 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.98498 184.3
[M+Na]+ 452.96692 191.5
[M-H]- 428.97042 182.5
[M+NH4]+ 448.01152 191.9
[M+K]+ 468.94086 187.2
[M+H-H2O]+ 412.97496 179.2
[M+HCOO]- 474.97590 187.8
[M+CH3COO]- 488.99155 223.9
[M+Na-2H]- 450.95237 190.6
[M]+ 429.97715 187.3
[M]- 429.97825 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe